2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C32H35BrN2O6 — CID 19233458

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233458) has the molecular formula C32H35BrN2O6 and a molecular weight of 623.54 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233458
• Molecular Formula: C32H35BrN2O6
• Molecular Weight: 623.54 g/mol
• Exact Mass: 622.17
• IUPAC Name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3cc(C)ccc3C)C(=O)CC(C)(O)C2C(=O)Nc2cc(C)ccc2C)cc(Br)c1O
• InChI: InChI=1S/C32H35BrN2O6/c1-16-7-9-18(3)22(11-16)34-30(38)27-24(36)15-32(5,40)28(31(39)35-23-12-17(2)8-10-19(23)4)26(27)20-13-21(33)29(37)25(14-20)41-6/h7-14,26-28,37,40H,15H2,1-6H3,(H,34,38)(H,35,39)
• InChIKey: YRGWAPKHSYELOL-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 124.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233458) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is COc1cc(C2C(C(=O)Nc3cc(C)ccc3C)C(=O)CC(C)(O)C2C(=O)Nc2cc(C)ccc2C)cc(Br)c1O.

What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is YRGWAPKHSYELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN2O6/c1-16-7-9-18(3)22(11-16)34-30(38)27-24(36)15-32(5,40)28(31(39)35-23-12-17(2)8-10-19(23)4)26(27)20-13-21(33)29(37)25(14-20)41-6/h7-14,26-28,37,40H,15H2,1-6H3,(H,34,38)(H,35,39).

What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 623.54 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).